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Compound Detail

CHEMBL31815

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C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31815
Phase Preclinical
Structure Type MOL
InChI Key AWQLTDUXGVCRBV-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.81
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O
MW 304.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.38 8.855 0.4 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.66 8.16 2.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 15.49 uL.min-1.(10^6cells)-1 Homo sapiens
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.42 nM 9.38 Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer b... 10753475
Epidermal growth factor receptor IC50 = 0.42 nM 9.38 Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isol... 10346932
Receptor tyrosine-protein kinase erbB-2 IC50 = 2.2 nM 8.66 Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase ... 10346932
Epidermal growth factor receptor IC50 = 4.7 nM 8.33 Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells de... 10753475
Epidermal growth factor receptor IC50 = 4.7 nM 8.33 Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor rece... 10346932
Receptor tyrosine-protein kinase erbB-2 IC50 = 22.0 nM 7.66 Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells 10753475

Literature References

PubMed DOI Target Context # Activities
10346932 10.1021/jm9806603 NCI-H125 11
10346932 10.1021/jm9806603 A-431 4
10753475 10.1021/jm990482t Epidermal growth factor receptor 3
10346932 10.1021/jm9806603 Epidermal growth factor receptor 3
- 10.6019/CHEMBL3301361 ADMET 2
- 10.6019/CHEMBL3301361 No relevant target 2
10753475 10.1021/jm990482t Receptor tyrosine-protein kinase erbB-2 1
10346932 10.1021/jm9806603 Receptor tyrosine-protein kinase erbB-2 1
10346932 10.1021/jm9806603 Mus musculus 1

Data from ChEMBL 36 via Core Engine